3-O-[2-(diethylamino)ethyl] 5-O-ethyl 6-formyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C23H29N3O7 — CID 57116556

About 3-O-[2-(diethylamino)ethyl] 5-O-ethyl 6-formyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

3-O-[2-(diethylamino)ethyl] 5-O-ethyl 6-formyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 57116556) has the molecular formula C23H29N3O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is 3-O-[2-(diethylamino)ethyl] 5-O-ethyl 6-formyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-[2-(diethylamino)ethyl] 5-O-ethyl 6-formyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 57116556
• Molecular Formula: C23H29N3O7
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.20
• IUPAC Name: 3-O-[2-(diethylamino)ethyl] 5-O-ethyl 6-formyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C=O)N=C(C)C(C(=O)OCCN(CC)CC)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H29N3O7/c1-5-25(6-2)11-12-33-22(28)19-15(4)24-18(14-27)21(23(29)32-7-3)20(19)16-9-8-10-17(13-16)26(30)31/h8-10,13-14,19-20H,5-7,11-12H2,1-4H3
• InChIKey: QUYZDLUXKCZTCI-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 128.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-(diethylamino)ethyl] 5-O-ethyl 6-formyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-[2-(diethylamino)ethyl] 5-O-ethyl 6-formyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 57116556) is 3-O-[2-(diethylamino)ethyl] 5-O-ethyl 6-formyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-[2-(diethylamino)ethyl] 5-O-ethyl 6-formyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-[2-(diethylamino)ethyl] 5-O-ethyl 6-formyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C=O)N=C(C)C(C(=O)OCCN(CC)CC)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-O-[2-(diethylamino)ethyl] 5-O-ethyl 6-formyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is QUYZDLUXKCZTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O7/c1-5-25(6-2)11-12-33-22(28)19-15(4)24-18(14-27)21(23(29)32-7-3)20(19)16-9-8-10-17(13-16)26(30)31/h8-10,13-14,19-20H,5-7,11-12H2,1-4H3.

What are the key properties of 3-O-[2-(diethylamino)ethyl] 5-O-ethyl 6-formyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

3-O-[2-(diethylamino)ethyl] 5-O-ethyl 6-formyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 459.50 g/mol, XLogP of 2.67, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[2-(diethylamino)ethyl] 5-O-ethyl 6-formyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57116556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).